[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone

C27H35F2N3O2 — CID 46885815

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccn1
InChIInChI=1S/C27H35F2N3O2/c1-17-13-31(14-18(2)27(17,34)24-8-6-7-11-30-24)25(33)22-16-32(26(3,4)5)15-21(22)20-10-9-19(28)12-23(20)29/h6-12,17-18,21-22,34H,13-16H2,1-5H3/t17-,18+,21-,22+,27?/m0/s1
InChIKeyBZFJGKHIEZMTSV-MVFUVIJVSA-N
MW471.59 g/mol
LogP4.18
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone (PubChem CID 46885815) has the molecular formula C27H35F2N3O2 and a molecular weight of 471.59 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone
PubChem CID46885815
Molecular FormulaC27H35F2N3O2
Molecular Weight471.59 g/mol
Exact Mass471.27
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccn1
InChIInChI=1S/C27H35F2N3O2/c1-17-13-31(14-18(2)27(17,34)24-8-6-7-11-30-24)25(33)22-16-32(26(3,4)5)15-21(22)20-10-9-19(28)12-23(20)29/h6-12,17-18,21-22,34H,13-16H2,1-5H3/t17-,18+,21-,22+,27?/m0/s1
InChIKeyBZFJGKHIEZMTSV-MVFUVIJVSA-N
XLogP4.18
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone (CID 46885815) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccn1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
The InChIKey is BZFJGKHIEZMTSV-MVFUVIJVSA-N. The full InChI is InChI=1S/C27H35F2N3O2/c1-17-13-31(14-18(2)27(17,34)24-8-6-7-11-30-24)25(33)22-16-32(26(3,4)5)15-21(22)20-10-9-19(28)12-23(20)29/h6-12,17-18,21-22,34H,13-16H2,1-5H3/t17-,18+,21-,22+,27?/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone has a molecular weight of 471.59 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-pyridin-2-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).